MMsINC Database Search


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MMsINC code: MMs01299375

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)C(N1)=C)c1cc(O)c(O)cc1

InChI:

InChI=1/C13H14N2O4S/c1-6-10(12(18)19-2)11(15-13(20)14-6)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,1H2,2H3,(H2,14,15,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.815 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.74024	SlogP: 1.015	Reactive groups: 1

Topological Properties
Globularity: 0.161439	Sterimol/B1: 2.92555	Sterimol/B2: 3.86894	Sterimol/B3: 5.47575
Sterimol/B4: 6.38787	Sterimol/L: 14.1073

Surface and Volume Properties
Accessible surface: 502.354	Positive charged surface: 305.774	Negative charged surface: 196.581	Volume: 255.25
Hydrophobic surface: 242.075	Hydrophilic surface: 260.279

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.